# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:10:06 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7X4  7X4  3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide  ligand  42  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7X4
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7X4  C11   C   CR6   0   0.604  13.0579   6.3660  12.1176
 7X4  N12   N   N     0  -0.486  13.9564   5.4271  12.4199
 7X4  C13   C   CR16  0  -0.029  13.4608   4.2123  12.6203
 7X4  C14   C   CR16  0  -0.425  12.1209   3.9023  12.5413
 7X4  C15   C   CR6   0   0.547  11.2709   4.9723  12.2339
 7X4  N16   N   NH1   0  -0.733   9.9251   4.8514  12.1187
 7X4  C17   C   CR6   0   0.282   9.1998   3.6799  12.3378
 7X4  C18   C   CR56  0   0.290   9.1719   3.0567  13.5664
 7X4  O19   O   O     0  -0.468   9.7918   3.4406  14.6996
 7X4  C20   C   CH2   0   0.066   9.6181   2.3676  15.6220
 7X4  O21   O   O     0  -0.481   8.6017   1.5298  15.0880
 7X4  C22   C   CR56  0   0.318   8.4467   1.8989  13.7957
 7X4  C23   C   CR16  0  -0.352   7.6771   1.3195  12.8193
 7X4  C24   C   CR16  0  -0.250   7.6665   1.9424  11.5667
 7X4  C25   C   CR6   0  -0.126   8.4141   3.0808  11.3351
 7X4  CL2   CL  CL    0  -0.105   8.3988   3.8097   9.7671
 7X4  N27   N   N     0  -0.524  11.7501   6.1970  12.0200
 7X4  N1    N   NC2   0  -0.887  15.3336  11.9122   9.2917
 7X4  O3    O   OS    0  -0.666  15.6216  12.3809  11.7120
 7X4  O4    O   OS    0  -0.651  13.8435  13.6551  10.5050
 7X4  C5    C   CR6   0  -0.193  13.4325  11.1085  10.9388
 7X4  C6    C   CR16  0  -0.267  12.0786  11.3511  10.7718
 7X4  C7    C   CR16  0  -0.234  11.2073  10.2955  10.9947
 7X4  C8    C   CR16  0  -0.297  11.6620   9.0412  11.3684
 7X4  C9    C   CR6   0   0.388  13.0334   8.8086  11.5314
 7X4  N10   N   NH1   0  -0.775  13.6010   7.6006  11.8989
 7X4  C28   C   CR16  0  -0.324  13.9180   9.8688  11.3154
 7X4  H10   H   HNH1  0   0.411  14.6056   7.6049  11.9935
 7X4  H13   H   HCR6  0   0.273  14.1792   3.4345  12.8548
 7X4  H14   H   HCR6  0   0.278  11.7729   2.8922  12.6916
 7X4  H16   H   HNH1  0   0.405   9.4355   5.6604  11.7646
 7X4  H201  H   HCH2  0   0.242  10.5535   1.8071  15.7156
 7X4  H202  H   HCH2  0   0.255   9.3050   2.7621  16.5874
 7X4  H23   H   HCR6  0   0.287   7.0979   0.4247  12.9977
 7X4  H24   H   HCR6  0   0.287   7.0743   1.5187  10.7682
 7X4  H1N1  H   HNC2  0   0.416  14.7370  12.0042   8.4756
 7X4  H1N2  H   HNC2  0   0.420  16.2120  12.3995   9.1388
 7X4  H6    H   HCR6  0   0.280  11.7089  12.3224  10.4775
 7X4  H28   H   HCR6  0   0.295  14.9830   9.7101  11.4365
 7X4  H7    H   HCR6  0   0.272  10.1433  10.4502  10.8756
 7X4  H8    H   HCR6  0   0.299  10.9556   8.2445  11.5309
 7X4  S2    S   S     0   1.361  14.5960  12.4202  10.6796

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7X4  C11  N12   aromatic  1.334  0.020  1.334
 7X4  C11  N27   aromatic  1.322  0.020  1.322
 7X4  C11  N10   single    1.366  0.020  1.366
 7X4  N12  C13   aromatic  1.327  0.020  1.327
 7X4  C13  C14   aromatic  1.377  0.020  1.377
 7X4  C14  C15   aromatic  1.401  0.020  1.401
 7X4  C15  N16   single    1.356  0.020  1.356
 7X4  C15  N27   aromatic  1.332  0.020  1.332
 7X4  N16  C17   single    1.395  0.020  1.395
 7X4  C17  C18   aromatic  1.378  0.020  1.378
 7X4  C17  C25   aromatic  1.408  0.020  1.408
 7X4  C18  O19   single    1.347  0.020  1.347
 7X4  C18  C22   aromatic  1.385  0.020  1.385
 7X4  O19  C20   single    1.426  0.020  1.426
 7X4  C20  O21   single    1.421  0.020  1.421
 7X4  O21  C22   single    1.353  0.020  1.353
 7X4  C22  C23   aromatic  1.372  0.020  1.372
 7X4  C23  C24   aromatic  1.399  0.020  1.399
 7X4  C24  C25   aromatic  1.381  0.020  1.381
 7X4  C25  CL2   single    1.729  0.020  1.729
 7X4  N1   S2    single    1.652  0.020  1.652
 7X4  S2   O3    double    1.456  0.020  1.456
 7X4  S2   O4    double    1.457  0.020  1.457
 7X4  S2   C5    single    1.772  0.020  1.772
 7X4  C5   C6    aromatic  1.386  0.020  1.386
 7X4  C5   C28   aromatic  1.384  0.020  1.384
 7X4  C6   C7    aromatic  1.387  0.020  1.387
 7X4  C7   C8    aromatic  1.385  0.020  1.385
 7X4  C8   C9    aromatic  1.401  0.020  1.401
 7X4  C9   N10   single    1.384  0.020  1.384
 7X4  C9   C28   aromatic  1.398  0.020  1.398
 7X4  N10  H10   single    0.860  0.020  1.020
 7X4  C13  H13   single    0.930  0.020  1.080
 7X4  C14  H14   single    0.930  0.020  1.080
 7X4  N16  H16   single    0.860  0.020  1.020
 7X4  C20  H201  single    0.970  0.020  1.090
 7X4  C20  H202  single    0.970  0.020  1.090
 7X4  C23  H23   single    0.930  0.020  1.080
 7X4  C24  H24   single    0.930  0.020  1.080
 7X4  N1   H1N1  single    0.890  0.020  1.040
 7X4  N1   H1N2  single    0.890  0.020  1.040
 7X4  C6   H6    single    0.930  0.020  1.080
 7X4  C28  H28   single    0.930  0.020  1.080
 7X4  C7   H7    single    0.930  0.020  1.080
 7X4  C8   H8    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7X4  N10   C11  N27   119.79  3.000
 7X4  N10   C11  N12   113.86  3.000
 7X4  N27   C11  N12   126.35  3.000
 7X4  C13   N12  C11   115.27  3.000
 7X4  H13   C13  C14   119.69  3.000
 7X4  H13   C13  N12   116.21  3.000
 7X4  C14   C13  N12   124.09  3.000
 7X4  H14   C14  C15   123.37  3.000
 7X4  H14   C14  C13   121.10  3.000
 7X4  C15   C14  C13   115.53  3.000
 7X4  N27   C15  N16   115.17  3.000
 7X4  N27   C15  C14   121.28  3.000
 7X4  N16   C15  C14   123.56  3.000
 7X4  H16   N16  C17   118.41  3.000
 7X4  H16   N16  C15   116.07  3.000
 7X4  C17   N16  C15   125.27  3.000
 7X4  C25   C17  C18   115.55  3.000
 7X4  C25   C17  N16   122.39  3.000
 7X4  C18   C17  N16   122.03  3.000
 7X4  C22   C18  O19   109.86  3.000
 7X4  C22   C18  C17   122.42  3.000
 7X4  O19   C18  C17   127.71  3.000
 7X4  C20   O19  C18   105.88  3.000
 7X4  H202  C20  H201  110.82  3.000
 7X4  H202  C20  O21   109.94  3.000
 7X4  H201  C20  O21   109.96  3.000
 7X4  H202  C20  O19   109.64  3.000
 7X4  H201  C20  O19   109.67  3.000
 7X4  O21   C20  O19   106.72  3.000
 7X4  C22   O21  C20   106.26  3.000
 7X4  C23   C22  O21   128.98  3.000
 7X4  C23   C22  C18   121.93  3.000
 7X4  O21   C22  C18   109.03  3.000
 7X4  H23   C23  C24   120.82  3.000
 7X4  H23   C23  C22   122.20  3.000
 7X4  C24   C23  C22   116.98  3.000
 7X4  H24   C24  C25   119.72  3.000
 7X4  H24   C24  C23   119.42  3.000
 7X4  C25   C24  C23   120.86  3.000
 7X4  CL2   C25  C24   119.64  3.000
 7X4  CL2   C25  C17   118.13  3.000
 7X4  C24   C25  C17   122.23  3.000
 7X4  C15   N27  C11   117.48  3.000
 7X4  H1N2  N1   H1N1  110.10  3.000
 7X4  H1N2  N1   S2    111.40  3.000
 7X4  H1N1  N1   S2    112.66  3.000
 7X4  C28   C5   C6    122.18  3.000
 7X4  C28   C5   S2    118.20  3.000
 7X4  C6    C5   S2    119.62  3.000
 7X4  H6    C6   C7    120.88  3.000
 7X4  H6    C6   C5    121.65  3.000
 7X4  C7    C6   C5    117.47  3.000
 7X4  H7    C7   C8    118.81  3.000
 7X4  H7    C7   C6    119.43  3.000
 7X4  C8    C7   C6    121.76  3.000
 7X4  H8    C8   C9    120.12  3.000
 7X4  H8    C8   C7    119.68  3.000
 7X4  C9    C8   C7    120.20  3.000
 7X4  C28   C9   N10   116.33  3.000
 7X4  C28   C9   C8    118.41  3.000
 7X4  N10   C9   C8    125.25  3.000
 7X4  H10   N10  C9    115.42  3.000
 7X4  H10   N10  C11   112.62  3.000
 7X4  C9    N10  C11   131.92  3.000
 7X4  H28   C28  C9    119.58  3.000
 7X4  H28   C28  C5    120.43  3.000
 7X4  C9    C28  C5    119.98  3.000
 7X4  C5    S2   O4    107.81  3.000
 7X4  C5    S2   O3    109.81  3.000
 7X4  O4    S2   O3    118.16  3.000
 7X4  C5    S2   N1    100.86  3.000
 7X4  O4    S2   N1    113.00  3.000
 7X4  O3    S2   N1    105.84  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7X4  CONST_01  C14   C13  N12  C11     0.00   0.0  0
 7X4  CONST_02  C14   C15  N27  C11     0.00   0.0  0
 7X4  CONST_03  C15   N27  C11  N12     0.00   0.0  0
 7X4  CONST_04  C15   C14  C13  N12     0.00   0.0  0
 7X4  CONST_05  N27   C11  N12  C13     0.00   0.0  0
 7X4  CONST_06  N27   C15  C14  C13     0.00   0.0  0
 7X4  CONST_07  C23   C22  C18  C17     0.00   0.0  0
 7X4  CONST_08  C23   C24  C25  C17     0.00   0.0  0
 7X4  CONST_09  C24   C25  C17  C18     0.00   0.0  0
 7X4  CONST_10  C24   C23  C22  C18     0.00   0.0  0
 7X4  CONST_11  C25   C17  C18  C22     0.00   0.0  0
 7X4  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 7X4  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 7X4  CONST_14  C8    C9   C28  C5      0.00   0.0  0
 7X4  CONST_15  C9    C28  C5   C6      0.00   0.0  0
 7X4  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 7X4  CONST_17  C28   C5   C6   C7      0.00   0.0  0
 7X4  CONST_18  C28   C9   C8   C7      0.00   0.0  0
 7X4  CONST_19  N16   C15  N27  C11   180.00   0.0  0
 7X4  CONST_20  N10   C11  N12  C13   180.00   0.0  0
 7X4  CONST_21  N16   C15  C14  C13   180.00   0.0  0
 7X4  CONST_22  N10   C11  N27  C15   180.00   0.0  0
 7X4  CONST_23  O19   C18  C17  N16     0.00   0.0  0
 7X4  CONST_24  C22   C18  C17  N16   180.00   0.0  0
 7X4  CONST_25  C24   C25  C17  N16   180.00   0.0  0
 7X4  CONST_26  CL2   C25  C17  C18   180.00   0.0  0
 7X4  CONST_27  CL2   C25  C24  C23   180.00   0.0  0
 7X4  CONST_28  C7    C6   C5   S2    180.00   0.0  0
 7X4  CONST_29  C9    C28  C5   S2    180.00   0.0  0
 7X4  CONST_30  N10   C9   C28  C5    180.00   0.0  0
 7X4  CONST_31  N10   C9   C8   C7    180.00   0.0  0
 7X4  CONST_32  H13   C13  N12  C11   180.00   0.0  0
 7X4  CONST_33  H14   C14  C13  N12   180.00   0.0  0
 7X4  CONST_34  H24   C24  C25  C17   180.00   0.0  0
 7X4  CONST_35  H23   C23  C22  C18   180.00   0.0  0
 7X4  CONST_36  H7    C7   C6   C5    180.00   0.0  0
 7X4  CONST_37  H28   C28  C5   C6    180.00   0.0  0
 7X4  CONST_38  H8    C8   C7   C6    180.00   0.0  0
 7X4  CONST_39  H6    C6   C7   C8    180.00   0.0  0
 7X4  Var_01    O21   C20  O19  C18   -14.56  30.0  1
 7X4  Var_02    C22   C18  O19  C20     9.22  30.0  1
 7X4  Var_03    C23   C22  O21  C20   173.55  30.0  1
 7X4  Var_04    C8    C9   N10  C11     4.05  30.0  2
 7X4  Var_05    C9    N10  C11  N12   177.87  30.0  2
 7X4  Var_06    C17   N16  C15  C14     2.68  30.0  2
 7X4  Var_07    C18   C17  N16  C15    62.32  30.0  2
 7X4  Var_08    C6    C5   S2   N1   -110.27  30.0  2
 7X4  Var_09    H1N1  N1   S2   C5     72.42  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7X4  plan-1  C11  0.020
 7X4  plan-1  N12  0.020
 7X4  plan-1  C13  0.020
 7X4  plan-1  C14  0.020
 7X4  plan-1  C15  0.020
 7X4  plan-1  N16  0.020
 7X4  plan-1  N27  0.020
 7X4  plan-1  N10  0.020
 7X4  plan-1  H13  0.020
 7X4  plan-1  H14  0.020
 7X4  plan-2  C5   0.020
 7X4  plan-2  C6   0.020
 7X4  plan-2  C7   0.020
 7X4  plan-2  C8   0.020
 7X4  plan-2  C9   0.020
 7X4  plan-2  N10  0.020
 7X4  plan-2  C28  0.020
 7X4  plan-2  H6   0.020
 7X4  plan-2  H28  0.020
 7X4  plan-2  H7   0.020
 7X4  plan-2  H8   0.020
 7X4  plan-2  S2   0.020
 7X4  plan-3  N16  0.020
 7X4  plan-3  C17  0.020
 7X4  plan-3  C18  0.020
 7X4  plan-3  O19  0.020
 7X4  plan-3  O21  0.020
 7X4  plan-3  C22  0.020
 7X4  plan-3  C23  0.020
 7X4  plan-3  C24  0.020
 7X4  plan-3  C25  0.020
 7X4  plan-3  CL2  0.020
 7X4  plan-3  H23  0.020
 7X4  plan-3  H24  0.020

